2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

C26H30F2N4O3 — CID 71581724

IUPAC2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(C(F)F)cc4)CC3)cc2c1C
InChIInChI=1S/C26H30F2N4O3/c1-17-21(25(33)29-11-14-35-2)7-8-23-22(17)16-32(30-23)15-18-9-12-31(13-10-18)26(34)20-5-3-19(4-6-20)24(27)28/h3-8,16,18,24H,9-15H2,1-2H3,(H,29,33)
InChIKeyRNSOYWJBOPUXHN-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.21
Rot. Bonds8

About 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 71581724) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID71581724
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(C(F)F)cc4)CC3)cc2c1C
InChIInChI=1S/C26H30F2N4O3/c1-17-21(25(33)29-11-14-35-2)7-8-23-22(17)16-32(30-23)15-18-9-12-31(13-10-18)26(34)20-5-3-19(4-6-20)24(27)28/h3-8,16,18,24H,9-15H2,1-2H3,(H,29,33)
InChIKeyRNSOYWJBOPUXHN-UHFFFAOYSA-N
XLogP4.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 71581724) is 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(C(F)F)cc4)CC3)cc2c1C.
What is the InChIKey of 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is RNSOYWJBOPUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-17-21(25(33)29-11-14-35-2)7-8-23-22(17)16-32(30-23)15-18-9-12-31(13-10-18)26(34)20-5-3-19(4-6-20)24(27)28/h3-8,16,18,24H,9-15H2,1-2H3,(H,29,33).
What are the key properties of 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(difluoromethyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 71581724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).